Molecule card · MolClass #10960
657879
657879: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 657879HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10960
- InChIKey
- BBAGGPCZQYWUKC-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(NCc1ccccn1)(NC(=O)c2cccnc2)C(F)(F)F
- Standard InChI
- InChI=1S/C17H17F3N4O3/c1-2-27-15(26)16(17(18,19)20,23-11-13-7-3-4-9-22-13)24-14(25)12-6-5-8-21-10-12/h3-10,23H,2,11H2,1H3,(H,24,25)
- Stored Murcko scaffold
- n1cccc(c1)[CH]NCNCc2ncccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.814
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
HSP90 PPI Inhibition
Dataset #9 · 657879